12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene

C62H49N3O — CID 174004524

About 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene

12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene (PubChem CID 174004524) has the molecular formula C62H49N3O and a molecular weight of 852.09 g/mol. Its IUPAC name is 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene.

Molecular Properties

• Compound Name: 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene
• PubChem CID: 174004524
• Molecular Formula: C62H49N3O
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.39
• IUPAC Name: 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene
• SMILES: CC1=C(c2c(C)cccc2C2=CCC/C(c3ccc4ccccc4c3)=N\C(c3c(-n4c5c(c6c7c(ccc64)CCC=C7)=CC4=CC=CCC4C=5)ccc4c3oc3ccccc34)=N/2)C=CCC1
• InChI: InChI=1S/C62H49N3O/c1-38-15-3-9-22-46(38)58-39(2)16-13-25-50(58)53-27-14-26-52(45-30-29-40-17-4-5-19-42(40)35-45)63-62(64-53)60-55(34-32-49-48-24-11-12-28-57(48)66-61(49)60)65-54-33-31-41-18-8-10-23-47(41)59(54)51-36-43-20-6-7-21-44(43)37-56(51)65/h4-7,9-13,16-17,19-20,22-25,27-37,44H,3,8,14-15,18,21,26H2,1-2H3/b53-27?,63-52+,64-62-
• InChIKey: IDYXMHYXYYGWKO-BJVXYJJESA-N
• XLogP: 14.22
• TPSA: 42.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene?

The IUPAC name of 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene (CID 174004524) is 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene.

What is the SMILES notation for 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene?

The canonical SMILES for 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene is CC1=C(c2c(C)cccc2C2=CCC/C(c3ccc4ccccc4c3)=N\C(c3c(-n4c5c(c6c7c(ccc64)CCC=C7)=CC4=CC=CCC4C=5)ccc4c3oc3ccccc34)=N/2)C=CCC1.

What is the InChIKey of 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene?

The InChIKey is IDYXMHYXYYGWKO-BJVXYJJESA-N. The full InChI is InChI=1S/C62H49N3O/c1-38-15-3-9-22-46(38)58-39(2)16-13-25-50(58)53-27-14-26-52(45-30-29-40-17-4-5-19-42(40)35-45)63-62(64-53)60-55(34-32-49-48-24-11-12-28-57(48)66-61(49)60)65-54-33-31-41-18-8-10-23-47(41)59(54)51-36-43-20-6-7-21-44(43)37-56(51)65/h4-7,9-13,16-17,19-20,22-25,27-37,44H,3,8,14-15,18,21,26H2,1-2H3/b53-27?,63-52+,64-62-.

What are the key properties of 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene?

12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene has a molecular weight of 852.09 g/mol, XLogP of 14.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene is sourced from PubChem (CID 174004524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).